ergo
integrals_2el_K_prep_groups.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_K_PREP_GROUPS_HEADER
39 #define INTEGRALS_2EL_K_PREP_GROUPS_HEADER
40 
41 #include "organize_distrs.h"
42 
43 int prep_info_for_K(int maxCount,
44  distr_org_struct & org,
45  int distrCountCurrBox,
46  const ergo_real* multipoleNormVectorList,
47  const int* multipoleDegreeList,
48  const ergo_real* limitingFactorList,
49  const int* basisFuncGroupList1,
50  const int* basisFuncGroupList2);
51 
52 #endif
distr_org_struct
Definition: organize_distrs.h:121
MAX_MULTIPOLE_DEGREE_BASIC
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
prep_info_for_K
int prep_info_for_K(int maxCount, distr_org_struct &org, int distrCountCurrBox, const ergo_real *multipoleNormVectorList, const int *multipoleDegreeList, const ergo_real *limitingFactorList, const int *basisFuncGroupList1, const int *basisFuncGroupList2)
Definition: integrals_2el_K_prep_groups.cc:40
prep_info_for_K
int prep_info_for_K(int maxCount, distr_org_struct &org, int distrCountCurrBox, const ergo_real *multipoleNormVectorList, const int *multipoleDegreeList, const ergo_real *limitingFactorList, const int *basisFuncGroupList1, const int *basisFuncGroupList2)
Definition: integrals_2el_K_prep_groups.cc:40
distr_org_struct::basisFuncGroupInfoListForK
std::vector< basis_func_group_info_for_box > basisFuncGroupInfoListForK
Definition: organize_distrs.h:133
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
integrals_2el_K_prep_groups.h
Code for preparing basis function group information to be used for computing the Hartree-Fock exchang...
organize_distrs.h
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53